[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid

C20H28N4O5 — CID 87870438

IUPAC[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CN[C@H](C(=O)N2CCC(c3ccccc3)CC2)C(C(=O)NO)C1
InChIInChI=1S/C20H28N4O5/c25-18(23-29)16-10-13(12-22-20(27)28)11-21-17(16)19(26)24-8-6-15(7-9-24)14-4-2-1-3-5-14/h1-5,13,15-17,21-22,29H,6-12H2,(H,23,25)(H,27,28)/t13?,16?,17-/m0/s1
InChIKeyAYBKQKXBUDWLPA-IMRCBTMISA-N
MW404.47 g/mol
LogP0.76
Rot. Bonds5

About [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid

[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid (PubChem CID 87870438) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid
PubChem CID87870438
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CN[C@H](C(=O)N2CCC(c3ccccc3)CC2)C(C(=O)NO)C1
InChIInChI=1S/C20H28N4O5/c25-18(23-29)16-10-13(12-22-20(27)28)11-21-17(16)19(26)24-8-6-15(7-9-24)14-4-2-1-3-5-14/h1-5,13,15-17,21-22,29H,6-12H2,(H,23,25)(H,27,28)/t13?,16?,17-/m0/s1
InChIKeyAYBKQKXBUDWLPA-IMRCBTMISA-N
XLogP0.76
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-hydroxy-2-(4-phenylpiperidine-1-carbonyl)piperidine-3-carboxamide
CID 59117548
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate
CID 87869915
[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] methyl carbonate
CID 11246300
5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate
CID 11786675
N-hydroxy-5-(2-morpholin-4-yl-2-oxoethyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-3-carboxamide
CID 72758726
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]carbamic acid
CID 90884756
(2S,3S,5S)-N-hydroxy-5-[(5-methyl-1,2-oxazol-3-yl)oxy]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
CID 87348635
N-hydroxy-6-[(3S)-3-phenylpyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87234655
(2S,3S,5R)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 11198851
3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid
CID 87768101
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] carbamate
CID 87348398
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348582

Frequently Asked Questions

What is the IUPAC name of [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid?
The IUPAC name of [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid (CID 87870438) is [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid is O=C(O)NCC1CN[C@H](C(=O)N2CCC(c3ccccc3)CC2)C(C(=O)NO)C1.
What is the InChIKey of [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid?
The InChIKey is AYBKQKXBUDWLPA-IMRCBTMISA-N. The full InChI is InChI=1S/C20H28N4O5/c25-18(23-29)16-10-13(12-22-20(27)28)11-21-17(16)19(26)24-8-6-15(7-9-24)14-4-2-1-3-5-14/h1-5,13,15-17,21-22,29H,6-12H2,(H,23,25)(H,27,28)/t13?,16?,17-/m0/s1.
What are the key properties of [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid?
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid has a molecular weight of 404.47 g/mol, XLogP of 0.76, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 87870438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).